The article of record as published may be found at http://dx.doi.org/10.1063/1.4971520Metalloid clusters, defined as cluster systems with more metal/metal than metal/organic bonds, are currently under study as energetic materials that may retain the high energy density of bulk metals but offer substantially faster reaction kinetics. Considerable synthesis challenges remain, but these systems may in principle allow low-valence metals to oxidize within the reaction zone of a detonation. Here we present density functional theory and ab initio molecular dynamics simulations of ligated aluminum clusters, a prototypical metalloid system that can be reliably synthesized. Thermal decomposition and oxidation pathways are explored to gain a ...
The combustion mechanism of [AlCp*]<sub>4</sub> (Cp* = pentamethylcyclopentadienyl), a ligated alumi...
Dissociative adsorption of molecular oxygen (O-2) on aluminum (Al) clusters has attracted much inter...
23 pags., 16 figs.The very recent development of highly selective techniques making possible the syn...
Metals have a very high energy density compared to explosives, but typically release this energy slo...
The article of record as published may be found at http://dx.doi.org/10.1063/1.4867467We report Car-...
This dissertation examines the electronic structure and thermochemistry of low-valent aluminum clust...
In this thesis, we study the feasibility of improving aluminum-carbon repulsive potentials for use i...
2016-08-08This dissertation is focused on molecular dynamics (MD) simulation of energetic materials....
Metals are commonly oxidized under ambient conditions. Although bulk oxidation has received consider...
13 pags., 10 figs., 2 tabs.The recent development of new synthesis techniques has allowed the produc...
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band s...
Oxidation of an aluminum nanocluster (252,158 atoms) of radius 100{angstrom} placed in gaseous oxyge...
A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density ...
The stability and electronic structure of radical attached aluminum nanoclusters are investigated us...
The stability of anionic aluminum–nitrogen clusters has been examined and Al2N−, Al3N−2,Al5N−2, Al6N...
The combustion mechanism of [AlCp*]<sub>4</sub> (Cp* = pentamethylcyclopentadienyl), a ligated alumi...
Dissociative adsorption of molecular oxygen (O-2) on aluminum (Al) clusters has attracted much inter...
23 pags., 16 figs.The very recent development of highly selective techniques making possible the syn...
Metals have a very high energy density compared to explosives, but typically release this energy slo...
The article of record as published may be found at http://dx.doi.org/10.1063/1.4867467We report Car-...
This dissertation examines the electronic structure and thermochemistry of low-valent aluminum clust...
In this thesis, we study the feasibility of improving aluminum-carbon repulsive potentials for use i...
2016-08-08This dissertation is focused on molecular dynamics (MD) simulation of energetic materials....
Metals are commonly oxidized under ambient conditions. Although bulk oxidation has received consider...
13 pags., 10 figs., 2 tabs.The recent development of new synthesis techniques has allowed the produc...
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band s...
Oxidation of an aluminum nanocluster (252,158 atoms) of radius 100{angstrom} placed in gaseous oxyge...
A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density ...
The stability and electronic structure of radical attached aluminum nanoclusters are investigated us...
The stability of anionic aluminum–nitrogen clusters has been examined and Al2N−, Al3N−2,Al5N−2, Al6N...
The combustion mechanism of [AlCp*]<sub>4</sub> (Cp* = pentamethylcyclopentadienyl), a ligated alumi...
Dissociative adsorption of molecular oxygen (O-2) on aluminum (Al) clusters has attracted much inter...
23 pags., 16 figs.The very recent development of highly selective techniques making possible the syn...